3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H25F2N3O6 — CID 164844133

About 3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164844133) has the molecular formula C28H25F2N3O6 and a molecular weight of 537.52 g/mol. Its IUPAC name is 3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164844133
• Molecular Formula: C28H25F2N3O6
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.17
• IUPAC Name: 3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(-c2cc(C(F)F)c(=O)n(C)c2)cc(OC)c1-c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C28H25F2N3O6/c1-32-12-17(9-19(25(29)30)27(32)36)16-10-21(38-2)24(22(11-16)39-3)14-4-5-15-13-33(28(37)18(15)8-14)20-6-7-23(34)31-26(20)35/h4-5,8-12,20,25H,6-7,13H2,1-3H3,(H,31,34,35)
• InChIKey: QLJNIZUMPMZRRZ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164844133) is 3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(-c2cc(C(F)F)c(=O)n(C)c2)cc(OC)c1-c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.

What is the InChIKey of 3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QLJNIZUMPMZRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O6/c1-32-12-17(9-19(25(29)30)27(32)36)16-10-21(38-2)24(22(11-16)39-3)14-4-5-15-13-33(28(37)18(15)8-14)20-6-7-23(34)31-26(20)35/h4-5,8-12,20,25H,6-7,13H2,1-3H3,(H,31,34,35).

What are the key properties of 3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 537.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164844133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).